FENDL-3.2b Retrofitting

src/DataLib/fendl32B_retrofit/GROUPR/groupr.py

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+import groupr_tools as grpt
+import pandas as pd
+
+# Call TENDL download function by user CLI input
+element = input('Select element: ')
+A = input('Select mass number: A = ')
+endf_path = grpt.tendl_download(element, A, 'endf')
+pendf_path = grpt.tendl_download(element, A, 'pendf')
+print(f'ENDF file can be found at ./{endf_path}')
+print(f'PENDF file can be found at ./{pendf_path}')
+
+# Extract necessary MT and MAT data from the ENDF file
+matb, MTs = grpt.endf_specs(endf_path)
+
+# Write out the GROUPR input file
+mt_table = pd.read_csv('./mt_table.csv')
+card_deck = grpt.groupr_input(matb, MTs, element, A, mt_table)
+
+# Run NJOY
+grpt.run_njoy(endf_path, pendf_path, card_deck, element, A)

src/DataLib/fendl32B_retrofit/GROUPR/groupr_tools.py

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+# Import packages
+import ENDFtk
+import os
+import requests
+import contextlib
+import subprocess
+import pandas as pd
+
+# List of elements in the Periodic Table
+elements = [
+    'H', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne',
+    'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca',
+    'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn',
+    'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr',
+    'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn',
+    'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd',
+    'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb',
+    'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg',
+    'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th',
+    'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm',
+    'Md', 'No', 'Lr', 'Rf', 'Db', 'Sg', 'Bh', 'Hs', 'Mt', 'Ds',
+    'Rg', 'Cn', 'Nh', 'Fl', 'Mc', 'Lv', 'Ts', 'Og'
+]
+
+# Define a function to download the .tendl file given specific user inputs to for element and mass number
+def tendl_download(element, A, filetype, save_path = None):
+    # Ensure that A is properly formatted
+    A = str(A)
+    if 'm' in A:
+        m_index = A.find('m')
+        A = A[:m_index].zfill(3) + 'm'
+    else:
+        A = A.zfill(3)
+
+    # Define general URL format for files in the TENDL database
+    tendl_gen_url = 'https://tendl.web.psi.ch/tendl_2017/neutron_file/'
+
+    # Construct the filetype-specific URl for the data file
+    if filetype == 'endf' or filetype == 'ENDF':
+        # Construct the URL of the ENDF file to be downloaded
+        download_url = tendl_gen_url + f'{element}/{element}{A}/lib/endf/n-{element}{A}.tendl'
+
+        # Define a save path for the ENDF file if there is not one already specified
+        if save_path is None:
+            #save_path = f'tendl_2017_{element}{A}_{filetype}.endf'
+            save_path = 'tape20'
+
+    elif filetype == 'pendf' or filetype == 'PENDF':
+        # Construct the URL of the PENDF file to be downloaded
+        download_url = tendl_gen_url + f'{element}/{element}{A}/lib/endf/n-{element}{A}.pendf'
+
+        # Define a save path for the PENDF file if there is not one already specified
+        if save_path is None:
+            #save_path = f'tendl_2017_{element}{A}_{filetype}.pendf'
+            save_path = 'tape21'
+
+    # Check if the file exists
+    response = requests.head(download_url)
+    if response.status_code == 404:
+        # Raise FileNotFoundError if file not found
+        raise FileNotFoundError(f'{download_url} not found')
+
+    # Download the file using wget
+    subprocess.run(['wget', download_url, '-O', save_path])
+
+    return save_path
+
+@contextlib.contextmanager
+def suppress_output():
+    """Suppress all output to stdout and stderr."""
+    with open(os.devnull, 'w') as fnull:
+        old_stdout = os.dup(1)
+        old_stderr = os.dup(2)
+        os.dup2(fnull.fileno(), 1)
+        os.dup2(fnull.fileno(), 2)
+        try:
+            yield
+        finally:
+            os.dup2(old_stdout, 1)
+            os.dup2(old_stderr, 2)
+            os.close(old_stdout)
+            os.close(old_stderr)
+
+# Define a function to extract MT and MAT data from an ENDF file
+def endf_specs(endf_path):
+    # Read in ENDF tape using ENDFtk
+    tape = ENDFtk.tree.Tape.from_file(endf_path)
+
+    # Determine the material ID
+    mat_ids = tape.material_numbers
+    matb = mat_ids[0]
+
+    # Set MF for cross sections
+    xs_MF = 3
+
+    # Extract out the file
+    file = tape.material(matb).file(xs_MF)
+
+    # Extract the MT numbers that are present in the file
+    MTs = []
+    for i in range(1000):
+        with suppress_output():
+            try:
+                file.section(i)
+                MTs.append(i)
+            except:
+                continue
+
+    return matb, MTs
+
+# Define a function to format GROUPR input cards
+def format_card(card_name, card_content, MTs):
+    card_str = ''
+    gen_str = ' ' + ' '.join(map(str, card_content))
+    if card_name == 'Card 9':
+        for line in card_content:
+            card_str += f' {line}/\n'
+    elif card_name == 'Card 4':
+        card_str += gen_str + '\n'
+    else:
+        card_str += gen_str + '/\n'
+    return card_str
+
+# Define a function to create the GROUPR input file
+def groupr_input(matb, MTs, element, A, mt_table):
+
+    # INPUT PARAMETERS
+
+    # Set Card 1
+    nendf = 20 # unit for endf tape
+    npend = 21 # unit for pendf tape
+    ngout1 = 0 # unit for input gout tape (default=0)
+    ngout2 = 31 # unit for output gout tape (default=0)
+
+    card1 = [nendf, npend, ngout1, ngout2]
+
+    # Set Card 2
+    # matb -- (already defined) -- material to be processed
+    ign = 17 # neutron group structure option
+    igg = 0 # gamma group structure option
+    iwt = 11 # weight function option
+    lord = 0 # Legendgre order
+    ntemp = 1 # number of temperatures (default = 1)
+    nsigz = 1 # number of sigma zeroes (default = 1)
+    iprint = 1 # long print option (0/1=minimum/maximum) -- (default=1)
+    ismooth = 1 # swith on/off smoother operation (1/0, default=1=on)
+
+    card2 = [matb, ign, igg, iwt, lord, ntemp, nsigz, iprint]
+
+    # Set Card 3
+    Z = str(elements.index(element) + 1).zfill(2)
+    title = f'"{Z}-{element}-{A} for TENDL 2017"'
+    card3 = [title]
+
+    # Set Card 4
+    temp = 293.16 # temperature in Kelvin
+    card4 = [temp]
+
+    # Set Card 5
+    sigz = 0 # sigma zero values (including infinity)
+    card5 = [sigz]
+
+    # Set Card 9
+    mfd = 3 # file to be processed
+    mtd = MTs # sections to be processed
+    card9 = []
+    for mt in MTs:
+        mtname = mt_table[mt_table['MT'] == mt]['Reaction'].values[0] # description of section to be processed
+        card9_line = f'{mfd} {mt} "{mtname}"'
+        card9.append(card9_line)
+
+    # Set Card 10
+    matd = 0 # next mat number to be processed
+    card10 = [matd]
+
+    # Create a card deck
+    deck = [card1, card2, card3, card4, card5, card9, card10]
+    deck_names = ['Card 1', 'Card 2', 'Card 3', 'Card 4', 'Card 5', 'Card 9', 'Card 10']
+    deck_df = pd.DataFrame({
+        'Card' : deck_names,
+        'Contents' : deck
+    })
+
+    # WRITE INPUT FILE FROM CARDS
+
+    # Write the input deck to the groupr.inp file
+    with open('groupr.inp', 'w') as f:
+        f.write('groupr\n')
+        for card_name, card_content in zip(deck_names, deck):
+            f.write(format_card(card_name, card_content, MTs))
+        f.write(' 0/\nstop')
+
+    return deck_df
+
+# Define a function to execute NJOY bash script
+def run_njoy(endf_path, pendf_path, card_deck, element, A):
+    # Read the template file
+    try:
+        with open('run_njoy_template.sh', 'r') as f:
+            script_content = f.read()
+    except:
+        with open('./GROUPR/run_njoy_template.sh', 'r') as f:
+            script_content = f.read()
+
+    # Replace placeholders with actual file paths
+    script_content = script_content.replace('<ENDF_PATH>', endf_path)
+    script_content = script_content.replace('<PENDF_PATH>', pendf_path)
+
+    # Write modified script content to run_njoy.sh file
+    with open('run_njoy.sh', 'w') as f:
+        f.write(script_content)
+
+    # Make the script executable
+    subprocess.run(["chmod", "+x", "run_njoy.sh"])
+
+    # Execute the modified script
+    njoy_run_message = subprocess.run(["./run_njoy.sh"], capture_output=True, text=True)
+    print(njoy_run_message.stdout)
+    print(njoy_run_message.stderr)
+
+    # If the run is successful, print out the output and make a copy of the file as a .GENDF file
+    if njoy_run_message.stderr == '':
+        output = subprocess.run(['cat', 'output'], capture_output=True, text = True)
+        title = card_deck[card_deck['Card'] == 'Card 3']['Contents'].values[0][0][1:-1]
+        title_index = output.stdout.find(title)
+        print(output.stdout[:title_index + len(title)])
+
+        gendf_path = f'tendl_2017_{element}{A}.gendf'
+        subprocess.run(['cp', 'tape31', gendf_path])
+        return gendf_path

src/DataLib/fendl32B_retrofit/GROUPR/run_njoy_template.sh

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+#!/bin/bash
+
+# Check if NJOY is installed and accessible
+if ! command -v njoy &> /dev/null
+then
+    echo "NJOY could not be found. Please make sure it is installed and added to your PATH."
+    exit 1
+fi
+
+# Define the input files
+TAPE20="<ENDF_PATH>"
+TAPE21="<PENDF_PATH>"
+INPUT="groupr.inp"
+OUTPUT="groupr.out"
+
+# Check if input files exist
+if [ ! -f "$TAPE20" ]; then
+    echo "ENDF file not found!"
+    exit 1
+fi
+
+if [ ! -f "$TAPE21" ]; then
+    echo "PENDF file not found!"
+    exit 1
+fi
+
+if [ ! -f "$INPUT" ]; then
+    echo "Input file not found!"
+    exit 1
+fi
+
+# Run NJOY with the input file
+echo "Running NJOY..."
+njoy < "$INPUT" > "$OUTPUT"
+
+# Check if NJOY ran successfully
+if [ $? -eq 0 ]; then
+    echo "NJOY ran successfully. Output written to /output."
+else
+    echo "NJOY encountered an error. Check /output for details."
+    exit 1
+fi